[CPMD-list] isolated molecule translation during dynamics

[Nisanth Nair]

Hi 
One more thing; use also SYMMETRY 0 for isolated molecule. See more details in 
the manual.
cheers,
Nisanth

On Sunday 21 January 2007 14:12, Juerg Hutter wrote:
> Hi
>
> check the manual for the keywords
>
> SUBTRACT COMVEL
> SUBTRACT ROTVEL
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Sat, 20 Jan 2007, Yong Zhang wrote:
> > Hi,
> >
> > I am running BOMD on a isolated, neutral, small molecule (with dimension
> > < 5A). I used symmetry=1 with a "large enough cell" of 12A. No" NOSE" was
> > used. I found the molecule translated a lot during the MD: the molecule
> > was at the center of the box (0,0,0) in the beginning, but the
> > coordinates changed to something like (-80, 95, -130) after a while,
> > which is much larger than the box dimension. I checked the molecule
> > structure, it seems ok. But will this cause any problem? Is there a way
> > to remove this translation?
> > Thanks
> >
> > Yong
>
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-- 
=========================================================================== 
 Nisanth N. Nair
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 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
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